相关论文: Activation energies of water molecular dynamics an…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
Stokes-Einstein (SE) relation, which relates diffusion constant with the viscosity of a liquid at high temperatures in equilibrium, is violated in the supercooled temperature regime. Whether this relation is obeyed in nonequilibrium active…
The response of water to electric fields is critical to the performance and stability of electrochemical devices, and the selectivity of enzymatic, atmospheric, and organic reactions. A key process in this context is the water…
In the last decade, computational studies of liquid water have mostly concentrated on ground state properties. However recent spectroscopic measurements have been used to infer the structure of water, and the interpretation of optical and…
Binary mixtures of water with lower alcohols display non-linear phase behaviour upon mixing which are attributed to potential cluster formation at molecular level. Unravelling such elusive structures requires the investigation of…
We consider experimental data on the dynamics of water (1) in glass-forming aqueous mixtures with glass transition temperature Tg approaching the putative Tg=136 K of water from above and below, (2) in confined spaces of nanometer in size…
The nature of mobility of ions and water molecules in dilute aqueous solutions of electrolytes (at most fifteen water molecules per ion) is investigated. It is shown that the behavior of the mobility coefficients of water molecules and…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
The diffusion of glycerol molecules decreases with decreasing temperature as its viscosity increases in a manner simply described by the Stokes-Einstein(SE) relation. Approaching the glass transition, this relation breaks down as it does…
Water famously expands upon freezing, foreshadowed by a negative coefficient of expansion of the liquid at temperatures close to its freezing temperature. These behaviors, and many others, reflect the energetic preference for local…
The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio…
It is widely believed that the breakdown of the Stokes-Einstein (SE) relation between the translational diffusivity and the shear viscosity in supercooled liquids is due to the development of dynamic heterogeneity i.e. the presence of both…
We study the evolution of dynamic fluctuations averaged over different space lengths and time scales to characterize spatially and temporally heterogeneous behavior of TIP4P/2005 water in liquid and supercooled states. Analysing a million…
First-principles calculations are a cornerstone of modern surface science and heterogeneous catalysis. However, accurate reaction energies and barrier heights are frequently inaccessible due to the approximations demanded by the large…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
We perform molecular dynamics simulations using the extended simple point charge SPC/E water model in order to investigate the dynamical behavior of supercooled-stretched water. We focus on the behavior of the translational diffusion…
In ergodic quantum spin chains, locally conserved quantities such as energy or particle number generically evolve according to hydrodynamic equations as they relax to equilibrium. We investigate the complexity of simulating hydrodynamics at…
We have investigated the solvation dynamics and the genuine binding energy and photoemission anisotropy of the solvated electron in neutral water clusters with a combination of time-resolved photoelectron velocity map imaging and electron…
We perform molecular dynamics simulation on a glass-forming liquid binary mixture with the soft-core potential in three dimensions. We investigate crossover of the configuration changes caused by stringlike jump motions. With lowering the…
We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…